Custom Spotfire Applications for

use in Drug Discovery

Chris LouerTeam Leader, Cheminformatics

© 2001, GlaxoSmithKline, Inc. - All Rights Reserved.

Data Source Spectrum

Oracle Flat FilesExcel

Chemical Data Sets

Property calculations on virtual libraries– Web based tools– Excel tables– Flat files– 1,000’s to 10,000’s

Screening results– Screening Data Management (SDM)– Discovery Explorer– Biologist

Email Phone calls

– 1000’s

Property Calculator – Submission

Hung, S., Seibel, G, Cheminformatics

Property Calculator - Results

Hung, S., Seibel, G, Cheminformatics

Analysis Needs

Chemical Structure

Requirements

Attach smiles strings to data

Create easy to install solution

Quick solution

Easy to maintain and upgrade

Keep existing calculators

Spotfire – SSV3

Issues

Smiles strings

Virtual compounds not in corporate DB

ISIS DB not simple to build

Multiple data sources

Virtual Library Properties

Virtual Library Properties

Screening Results

Screening Results

Substructure Searches

Substructure Searches

Similarity Searches

Simple Structure Viewer

No analysis required

Simple structure viewing

– Smiles to structure

– Based on “Show Marker Data” Plugin

Show on highlight

Minimal real estate

Simple Viewer

Moving to the Server Side

No client installation

– Reduced integration issues

– Updates easy to deliver

Simplified navigation

Easy to design

Link existing web application

Supported by Spotfire

Structure Viewing

Mol files displayed in chime plugin1

– Chime functionality included

Smiles converted to mol files on the server

– Corina2

Rule based minimization Continued development of 3D Calculations

1. MDL Information Systems, Inc., www.mdli.com2. Gasteiger Research, http://www2.ccc.uni-erlangen.de/services/3d.html

Web Based Structures

Structure Analysis

Collaborative Workspace

Many data sets still flat files– Results from multiple sources

Online DB Email Excel Telephone

Increased need for scientific collaboration Keep results up to date

Collaborative Workspace

Web Based

Searchable

Upload data files

Online Discussion

Auto loaded into Spotfire

Validated Templates

Collaborative Workspace

Collaborative Workspace

Discussion Forums

Additional Data Sources

Analytical Results

– LCMS

– CLND

– Weight

– UV

– Spectra

Scatter Plot

MW

0

1

2

3

4

5

6

7

8

200 250 300 350 400 450 500 550

Data Merging and Updating

Molecular PropertiesComputational Group

Cheminformatics

Screening ResultsCorporate DBBiologist

Analytical ResultsProcessing GroupLCMS Group

?

Data Merging and Updating

Pipeline Pilot, SciTegic, www.scitegic.com

Future Directions

Re-build infrastructure

– Corina structures

– 3 D property calculations

– Better integration

Get user feedback

Tie in to DB results

Move all tools to web

AcknowledgementsCheminformatics Fran Stewart Sunny Hung George Seibel Terry Francis

Spotfire Trish Ward Jeff Molloy Cristian Ilie

Discovery Research Chemistry

Ralph Rivero

Michael Moore

Todd Graybill

Maria Cichy-Knight

Allison Dunn